butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C32H34ClFN6O5S — CID 146451244

About butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 146451244) has the molecular formula C32H34ClFN6O5S and a molecular weight of 669.18 g/mol. Its IUPAC name is butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 146451244
• Molecular Formula: C32H34ClFN6O5S
• Molecular Weight: 669.18 g/mol
• Exact Mass: 668.20
• IUPAC Name: butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3c(Cl)ccc(NS(=O)(=O)Cc4ccccc4)c3F)n2)C1
• InChI: InChI=1S/C32H34ClFN6O5S/c1-2-3-19-44-32(41)40-18-8-11-23(20-40)37-31-36-17-15-26(38-31)24-12-7-16-35-30(24)45-29-25(33)13-14-27(28(29)34)39-46(42,43)21-22-9-5-4-6-10-22/h4-7,9-10,12-17,23,39H,2-3,8,11,18-21H2,1H3,(H,36,37,38)/t23-/m0/s1
• InChIKey: OJMHNTSYQICYBK-QHCPKHFHSA-N
• XLogP: 6.88
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.18
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 146451244) is butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCCCOC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3c(Cl)ccc(NS(=O)(=O)Cc4ccccc4)c3F)n2)C1.

What is the InChIKey of butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is OJMHNTSYQICYBK-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H34ClFN6O5S/c1-2-3-19-44-32(41)40-18-8-11-23(20-40)37-31-36-17-15-26(38-31)24-12-7-16-35-30(24)45-29-25(33)13-14-27(28(29)34)39-46(42,43)21-22-9-5-4-6-10-22/h4-7,9-10,12-17,23,39H,2-3,8,11,18-21H2,1H3,(H,36,37,38)/t23-/m0/s1.

What are the key properties of butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 669.18 g/mol, XLogP of 6.88, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146451244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).